hcn
cartesian angstroms
   h         0.000     0.000     0.000
   c         1.100     0.000     0.000
   n         2.200     0.000     0.000
end
runtype start optimize
potential becke
grid fine random
maxiterations 40
maxgeometries 20
econvergence 0.0000001
gconvergence 0.00005
mixing  0.350
maxstep 0.100
diis on
hessian 2
end
a-hydrogen (3,1;3,1)
a-carbon (4,4;4,4)
a-nitrogen (4,4;4,4)
o-hydrogen (41/1*)
o-carbon (7111/411/1*)
o-nitrogen (7111/411/1*)
